ACCESSION: MSBNK-Chubu_Univ-UT000239
RECORD_TITLE: 9-HODE; LC-ESI-QIT; MS2; CE:30 V; [M-H]-
DATE: 2016.01.19 (Created 2007.10.19, modified 2011.08.03)
AUTHORS: Nakanishi H, Taguchi R, Graduate School of Medicine, The University of Tokyo
LICENSE: CC BY-NC-SA

CH$NAME: 9-HODE
CH$NAME: 9S-hydroxy-10E,12Z-octadecadienoic acid
CH$NAME: (10E,12Z)-9-Hydroxy-10,12-octadecadienoic acid
CH$NAME: 9(S)-HODE
CH$NAME: (10E,12Z)-(9S)-9-Hydroxyoctadeca-10,12-dienoic acid
CH$NAME: (9S)-Hydroxyoctadecadienoic acid
CH$COMPOUND_CLASS: Natural Product; Lipid; Fatty acid
CH$FORMULA: C₁₈H₃₂O₃
CH$EXACT_MASS: 296.23514
CH$SMILES: CCCCCC=CC=CC(O)CCCCCCCC(O)=O
CH$IUPAC: InChI=1S/C18H32O3/c1-2-3-4-5-6-8-11-14-17(19)15-12-9-7-10-13-16-18(20)21/h6,8,11,14,17,19H,2-5,7,9-10,12-13,15-16H2,1H3,(H,20,21)/b8-6-,14-11+
CH$LINK: CAS 73543-67-6
CH$LINK: CAYMAN 38410
CH$LINK: CHEBI 34496
CH$LINK: KEGG C14767
CH$LINK: LIPIDBANK DFA0376
CH$LINK: NIKKAJI J365.920H
CH$LINK: INCHIKEY NPDSHTNEKLQQIJ-ZJHFMPGASA-N

AC$INSTRUMENT: 4000Q TRAP, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QIT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: IGNORE rel.val. < 0.5
MS$DATA_PROCESSING: WHOLE Analyst 1.4.2

PK$SPLASH: splash10-004i-0290000000-220ca0a58c48770d6533
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  125.060 22500.0 2
  127.120 7500.0 1
  141.110 32500.0 3
  151.100 37500.0 3
  151.280 12500.0 1
  152.960 10000.0 1
  153.125 62500.0 5
  153.840 7500.0 1
  163.200 7500.0 1
  171.125 4860000.0 380
  171.692 57500.0 4
  172.142 190000.0 15
  172.552 57500.0 4
  172.720 20000.0 2
  173.280 17500.0 1
  173.630 12500.0 1
  174.320 10000.0 1
  175.120 12500.0 1
  179.280 7500.0 1
  185.120 30000.0 2
  185.360 7500.0 1
  195.200 15000.0 1
  197.120 7500.0 1
  197.280 7500.0 1
  205.120 30000.0 2
  221.200 12500.0 1
  222.240 17500.0 1
  223.040 12500.0 1
  223.240 7500.0 1
  227.200 27500.0 2
  233.278 372500.0 29
  241.200 15000.0 1
  251.259 165000.0 13
  259.224 172500.0 13
  267.220 47500.0 4
  267.427 12500.0 1
  275.150 137500.0 11
  277.184 12785000.0 999
  277.973 87500.0 7
  278.240 15000.0 1
  278.427 10000.0 1
  278.640 15000.0 1
  293.160 67500.0 5
  293.420 15000.0 1
  295.158 6167500.0 482
  295.840 15000.0 1
  296.053 10000.0 1
//